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1-Brom-4-fluorbenzol

1-Bromo-4-fluorobenzene

HCID 9993
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Grundinformationen

CAS
460-00-4
Standard-SMILES
Fc1ccc(Br)cc1
InChIKey
AITNMTXHTIIIBB-UHFFFAOYSA-N
Summenformel
C6H4BrF
Durchschnittliche Molmasse
175 g/mol
Monoisotopische Masse
173,94804

Überblick

1-bromo-4-fluorobenzene is a colorless liquid. (NTP, 1992)

Namen und Bezeichner

Bevorzugter Name
1-Bromo-4-fluorobenzene
IUPAC
1-bromo-4-fluorobenzene
Lokaler Name
1-Brom-4-fluorbenzol
Englischer Name
4-Bromofluorobenzene
Summenformel
C6H4BrF
Molmasse
175

Namen und Synonyme

1-Bromo-4-fluorobenzene4-Bromofluorobenzene460-00-44-Fluorobromobenzenep-Bromofluorobenzenep-Fluorobromobenzene4-Fluorophenyl bromideBenzene, 1-bromo-4-fluoro-1-Fluoro-4-bromobenzene4-Fluoro-1-bromobenzenep-Fluorophenyl bromide4-bromo-1-fluorobenzene
Weitere Namen anzeigen
BFBPBFB4-BROMO FLUORO BENZENPARA FLUORO BROMO BENZENEnsc10268p-BrF-Ph
DTXSID4027153A7ZH69I3KH4-BROMOPHENYL FLUORIDENSC-9460NSC-10268P-BROMOPHENYL FLUORIDE4-FLUOROBENZENE BROMIDECHEBI:141551

Datenbank-Bezeichner

CAS
460-00-4
PubChem CID
9993
DTXSID
DTXSID4027153
ChEMBL
CHEMBL1876826
ChEBI
CHEBI:141551
UNII
A7ZH69I3KH
EC Number
207-300-2
Nikkaji
J37.677I

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3,2
Polarare Oberfläche (TPSA)
0 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
0
Schwere Atome
8
Formalladung
0
Komplexität
66,9

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Halogenated Monoaromatics
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Density · 2 Einträge

1.4946 at 68 °F (NTP, 1992) - Denser than water; will sink

1.593 @ 15°C

Flash Point140 °F (NTP, 1992)
Boiling Point · 2 Einträge

306 °F at 764 mmHg (NTP, 1992)

151.5 °C @760 [mm Hg]

Melting Point · 2 Einträge

18 °F (NTP, 1992)

-17.4 °C

Vapor Pressure2.84 [mmHg]
Physical Description · 2 Einträge

1-bromo-4-fluorobenzene is a colorless liquid. (NTP, 1992)

Colorless to slightly yellow liquid; [NTP] Colorless liquid with an aromatic odor; [Alfa Aesar MSDS]

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 1.2% (2 of 161) of reports.

Warning

H226 (98.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 161 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: Benzene, 1-bromo-4-fluoro-

SP - indicates a substance that is identified in a proposed Significant New Use Rule.

REACH registered substance: 1-bromo-4-fluorobenzene (EC: 207-300-2)

1-Bromo-4-fluorobenzene: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelFlammable Liquid
Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Health HazardsACUTE/CHRONIC HAZARDS: Irritant. (NTP, 1992)
Hazards Summary · 1 Eintrag

A skin and eye irritant in rabbits; A mild skin sensitizer in guinea pigs (20% sensitization rate in the Magnusson and Kligman test); Acute oral and inhalation studies of rats produced tremor, changes in motor activity, ataxia, and/or dyspnea; Structurally similar compounds are hepatotoxins and animal carcinogens; [NTP] A mild skin and strong eye irritant; Harmful by inhalation; [Alfa Aesar MSDS] See p-Dichlorobenzene.

Chemie und Industrie

Verwendung und Herstellung

UsesUsed as an intermediate for agrochemicals, in organic syntheses, and as a tuning, internal, or surrogate standard for gas chromatography/mass spectrometry in the determination of volatile organic compounds; [NTP]
General Manufacturing InformationBenzene, 1-bromo-4-fluoro-: ACTIVE

Anwendungen

Verwenden4-Bromofluorobenzene is a dihalogenated benzene used in the preparation of pharmaceutical compounds such as atypical antipsychotic agents.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

FluorbenzolKaliumcarbonatBrom

Nachgelagerte Produkte

(-)-2-beta-Carbomethoxy-3-beta-(4-fluorophenyl)tropane4-Fluoro-3-(hydroxymethyl)benzeneboronic acid2-Bromo-5-fluorobenzaldehyde2-Bromo-5-fluoroaniline4-Fluorthiophenol4-Fluorstyrol4-bromo-2,6-dinitrophenol1,1'-(4-Chlorbutyliden)bis[4-fluorbenzol]

Zugehörige Reaktionen

481
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 341
HRID 341als Edukt750 AstraZeneca ELN dataset
Reaktionsgleichung von HRID 342
HRID 342als Edukt750 AstraZeneca ELN dataset
Reaktionsgleichung von HRID 343
HRID 343als Edukt750 AstraZeneca ELN dataset
Reaktionsgleichung von HRID 461
HRID 461als Edukt750 AstraZeneca ELN dataset
Reaktionsgleichung von HRID 462
HRID 462als Edukt750 AstraZeneca ELN dataset
Reaktionsgleichung von HRID 463
HRID 463als Edukt750 AstraZeneca ELN dataset
Reaktionsgleichung von HRID 464
HRID 464als Edukt750 AstraZeneca ELN dataset
Reaktionsgleichung von HRID 465
HRID 465als Edukt750 AstraZeneca ELN dataset
Seite 1 von 61

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Physikochemische Eigenschaften

Schmelzpunkt
16 °C · −16 °C(lit.)
Siedepunkt
150 °C · 150 °C(lit.)
Dichte
1.593 g/mL · 1.593 g/mL at 25 °C(lit.)
Dampfdruck
4.99 hPa · 4.99hPa at 25℃
Brechungsindex
20 · n20/D 1.527(lit.)
Flammpunkt
140 °F · 140 °F
storage temp.
2 · 2-8°C
Löslichkeit
0.136 g/l · 0.136g/l
Aggregatzustand
Liquid
Farbe
Clear colorless
Wasserlöslichkeit
Soluble in water(0.14g/L).
BRN
774102 · 774102
Henry's Law Constant
5.3 · 5.3×10-3 mol/(m3Pa) at 25℃, Hiatt (2013)
InChI
1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H
InChIKey
AITNMTXHTIIIBB-UHFFFAOYSA-N
SMILES
Fc1ccc(Br)cc1
LogP
3.018 at · 3.018 at 25℃
CAS Datenbank
460 · 460-00-4(CAS DataBase Reference)
NIST chemische Informationen
p-Bromofluorobenzene(460-00-4)
EPA chemische Informationen
p-Bromofluorobenzene (460-00-4)
Reactive GroupAryl Halides
Reactivity AlertsHighly Flammable
Reactivity Profile · 1 Eintrag

Simple aromatic halogenated organic compounds, such as 1-BROMO-4-FLUOROBENZENE, are very unreactive. Halogenated organics generally become less reactive as more of their hydrogen atoms are replaced with halogen atoms. Materials in this group may be incompatible with strong oxidizing and reducing agents. Also, they may be incompatible with many amines, nitrides, azo/diazo compounds, alkali metals, and epoxides.

Air and Water ReactionsHighly flammable. Insoluble in water.
Hazard Classes and CategoriesFlam. Liq. 3 (98.8%)

Sicherheit und Schutzausrüstung

Fire FightingTo extinguish a fire involving this chemical you may use a dry chemical, carbon dioxide, foam or halon extinguisher; a water spray may also be used. (NTP, 1992)
First Aid · 1 Eintrag

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 Eintrag

SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Protective Action Criteria (PAC) · 3 Einträge

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

Personal Protective Equipment (PPE) · 1 Eintrag

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter.

Toxikologische Informationen

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Toxicity DataLC50 (rat) = 18,000 mg/m3/4hr
RAIS Toxicity Values · 6 Einträge

0.03

SCREEN Current

0.0003

SCREEN Current

0.003

PPRTV Current

EPA Provisional Peer-Reviewed Toxicity Values · 4 Einträge

p-Bromofluorobenzene

PDF Document

Inadequate information to assess carcinogenic potential

2017

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6 Einträge

2.30e+01

3.50e+02

4.60e+00

1.00e+01

4.40e-03

3.00e-04

Hazard Quotient Level 3 or Cancer Risk Level 1E-04 · 6 Einträge

7.00e+01

1.10e+03

1.40e+01

1.00e+01

3.00e-04

Volatile

Sicherheitsdaten

wgk
1
tsca
TSCA listed
ridadr
UN 1993 3/PG 3
hs_code
29036990
RTECS-Nr.
CY9033750
risk_code
10-36/37/38-20-39/23/24/25-23/24/25-11-20/21/22
hazard_code
Xi,F,Xn,T
hazard_note
Flammable/Irritant
safety_code
26-36-37/39-16-45-36/37-7
hazard_class
3
packing_group
III
Speicherklasse
3 - Flammable liquids
Hazard Classifications
Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2
P-fluorophenyltriMethoxysilane
1,2-Bis-(4-fluorophenyl)ethanone
1-Brom-4-fluor-2-nitrobenzol
2,4-Dibrom-1-fluorbenzol
4-Fluoro-N,N-diphenylbenzenamine
4-Fluorbenzophenon
2-(4-Fluorophenyl)-2-phenylacetic acid
4-Piperidinol, 4-(4-fluorophenyl)-1-methyl-